1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C17H25N3O3S — CID 135816156

IUPAC1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(/C=N/NC(=S)N[C@@H]2CCCC[C@H]2C)cc(OC)c1O
InChIInChI=1S/C17H25N3O3S/c1-11-6-4-5-7-13(11)19-17(24)20-18-10-12-8-14(22-2)16(21)15(9-12)23-3/h8-11,13,21H,4-7H2,1-3H3,(H2,19,20,24)/b18-10+/t11-,13-/m1/s1
InChIKeyRPGMIMXJYJLJSW-CZQJNWOCSA-N
MW351.47 g/mol
LogP2.79
Rot. Bonds5

About 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 135816156) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID135816156
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(/C=N/NC(=S)N[C@@H]2CCCC[C@H]2C)cc(OC)c1O
InChIInChI=1S/C17H25N3O3S/c1-11-6-4-5-7-13(11)19-17(24)20-18-10-12-8-14(22-2)16(21)15(9-12)23-3/h8-11,13,21H,4-7H2,1-3H3,(H2,19,20,24)/b18-10+/t11-,13-/m1/s1
InChIKeyRPGMIMXJYJLJSW-CZQJNWOCSA-N
XLogP2.79
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate
CID 9122393
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9122275
1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122184
1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 135747807
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
[2-methoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 9122345
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122126
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 135816156) is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is COc1cc(/C=N/NC(=S)N[C@@H]2CCCC[C@H]2C)cc(OC)c1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is RPGMIMXJYJLJSW-CZQJNWOCSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-11-6-4-5-7-13(11)19-17(24)20-18-10-12-8-14(22-2)16(21)15(9-12)23-3/h8-11,13,21H,4-7H2,1-3H3,(H2,19,20,24)/b18-10+/t11-,13-/m1/s1.
What are the key properties of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 351.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 135816156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).